From owner-chemistry@ccl.net Thu Dec 17 00:52:01 2015 From: "RENXIAO WANG wangrx=-=mail.sioc.ac.cn" To: CCL Subject: CCL: The PDBbind database version 2015 is just released Message-Id: <-51923-151216222958-16723-T5iaU+XMWzCRBs9tsLStDw_._server.ccl.net> X-Original-From: "RENXIAO WANG" Date: Wed, 16 Dec 2015 22:29:55 -0500 Sent to CCL by: "RENXIAO WANG" [wangrx~~mail.sioc.ac.cn] Dear researchers, Here we announce a new release of the PDBbind database, i.e. version 2015. The PDBbind database aims at providing a comprehensive collection of experimentally measured binding affinity data for all biomolecular complexes deposited in the Protein Data Bank. The PDBbind database was released to the public for the first time in May 2004. It is now updated annually to keep up with the growth of the Protein Data Bank. Release of version 2015 is significantly delayed due to a number of reasons, but we still manage to complete this task in the year of 2015. This release, i.e. version 2015, provides binding affinity data for a total of 14,260 biomolecular complexes in PDB, including protein-ligand (11,987), nucleic acid-ligand (109), protein-nucleic acid (717), and protein-protein complexes (1,807). Binding affinity data included in this release have increased by 10% as compared to the last one. All binding data are curated from original references rather than cited from other data sources. Besides binding affinity data, we also provide processed structural files for the protein-ligand complexes included in PDBbind, which can be readily utilized by many current molecular modeling software. The PDBbind version 2015 is available on the PDBbind-CN web server at http://www.pdbbind-cn.org/. The basic information of each complex, including binding data, is open to access. Registration is necessary only if the user wants to use the advanced services on this web site or to download data package. Registration is free of charge for all academic and commercial/industrial users. More than 2,800 users from over 60 countries have already registered to use this database. Your comments are always welcome by us to improve this database further. Best regards, The PDBbind team#%#Prof. Renxiao Wang's group State Key Laboratory of Bioorganic Chemistry Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences Shanghai, P. R. China From owner-chemistry@ccl.net Thu Dec 17 09:00:01 2015 From: "Partha Sengupta anapspsmo],[gmail.com" To: CCL Subject: CCL: restart Message-Id: <-51924-151217034727-3026-E1vZ0qvwVvX1WHhJzSNN1g:-:server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=047d7b15ad21340c970527141227 Date: Thu, 17 Dec 2015 14:17:21 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo-$-gmail.com] --047d7b15ad21340c970527141227 Content-Type: text/plain; charset=UTF-8 Friends, I tried to complete a OPT=QST3 calculation but it failed for break in power supply. How can I use the restart option? %rwf=myrwf2b3lyp %chk=2b3lypTrans State 15 anthra.chk %mem=1500mb #b3lyp/6-31g(d) opt=(qst3 calcfc) 0 1 molecule specification ..... --Link1-- %rwf=myrwf2b3lyp %chk=2b3lypTrans State 15 anthra.chk %nosave %mem=1500mb #restart #b3lyp/6-31g(d) opt=(qst3 calcfc) 0 1 partha -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --047d7b15ad21340c970527141227 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Friends, I tried to complete a OPT=3DQST3 calcul= ation but it failed for break in power supply.
How can I use the r= estart option?

%rwf=3Dmyrwf2b3lyp
%chk=3D2b3ly= pTrans State 15 anthra.chk
%mem=3D1500mb
#b3lyp/6-31g(d) opt=3D(qst3 = calcfc)
0 1
=C2=A0molecule specification

.....
--Lin= k1--
%rwf=3Dmyrwf2b3lyp
%chk=3D2b3lypTrans State 15 anthra.chk
%no= save
%mem=3D1500mb
#restart
#b3lyp/6-31g(d) opt=3D(qst3 calcfc)
0 1
partha

--
Dr. Partha Sarathi SenguptaAssociate Professor
Vivekananda Mahavidyalaya, Burdwan<= /div>
--047d7b15ad21340c970527141227-- From owner-chemistry@ccl.net Thu Dec 17 11:49:01 2015 From: "Partha Sengupta anapspsmo:-:gmail.com" To: CCL Subject: CCL: restart option in Gaussian 09w Message-Id: <-51925-151217101934-9390-3nskBZiF2OBv/GFZo8175Q/a\server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=047d7bacbaf486682d0527198cf9 Date: Thu, 17 Dec 2015 20:49:28 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo:-:gmail.com] --047d7bacbaf486682d0527198cf9 Content-Type: text/plain; charset=UTF-8 Friends, I tried to complete a OPT=QST3 calculation but it failed for break in power supply. How can I use the restart option? %rwf=myrwf2b3lyp %chk=2b3lypTrans State 15 anthra.chk %mem=1500mb #b3lyp/6-31g(d) opt=(qst3 calcfc) 0 1 molecule specification ..... --Link1-- %rwf=myrwf2b3lyp %chk=2b3lypTrans State 15 anthra.chk %nosave %mem=1500mb #restart #b3lyp/6-31g(d) opt=(qst3 calcfc) 0 1 Partha -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --047d7bacbaf486682d0527198cf9 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Friends, I tried to complete a OPT=3DQST3 calcul= ation but it failed for break in power supply.
How can I use the r= estart option?

%rwf=3Dmyrwf2b3lyp
%chk=3D2b3ly= pTrans State 15 anthra.chk
%mem=3D1500mb
#b3lyp/6-31g(d) opt=3D(qst3 = calcfc)
0 1
=C2=A0molecule specification

.....
--Lin= k1--
%rwf=3Dmyrwf2b3lyp
%chk=3D2b3lypTrans State 15 anthra.chk
%no= save
%mem=3D1500mb
#restart
#b3lyp/6-31g(d) opt=3D(qst3 calcfc)
0 1
Partha

--
Dr. Partha Sarathi SenguptaAssociate Professor
Vivekananda Mahavidyalaya, Burdwan<= /div>
--047d7bacbaf486682d0527198cf9-- From owner-chemistry@ccl.net Thu Dec 17 14:57:00 2015 From: "Alcides Simao alsimao-#-gmail.com" To: CCL Subject: CCL: Organic and Physical Chemistry: Present and Future Challenges Message-Id: <-51926-151217140108-14849-FTT/jzTaM4V1Jhu/A8Neyw]-[server.ccl.net> X-Original-From: "Alcides Simao" Date: Thu, 17 Dec 2015 14:01:07 -0500 Sent to CCL by: "Alcides Simao" [alsimao*gmail.com] Dear all, Annoncing the creation of the group "Organic and Physical Chemistry: Present and Future Challenges" (https://www.linkedin.com/groups/8442327). The discussions page is open to any subject related to Chemistry,but special focus is given to Organic Chemistry and Physical Chemistry, and its main subfields: Computational Chemistry, Organic Synthesis, Organic Analysis, Organic Purification and Medicinal Chemistry, but other contributions of interest to anybody with a true desire towards learning Science are highly welcomed. We wish to create a discussion environment where people - from undergraduates to investigators - that promotes discussion and divulgation of research. Furthermore, we're also trying to focus our efforts into divulgation of grant positions for several Universities, as well as creating ties with chemical-related industry. Thus, we would like to encourage you to participate in our group "Organic and Physical Chemistry: Present and Future Challenges" With my very best regards, Alcides Simo, M.Sc. Chemistry Department University of Coimbra Portugal From owner-chemistry@ccl.net Thu Dec 17 19:40:01 2015 From: "Vitaly V. Chaban vvchaban^gmail.com" To: CCL Subject: CCL: restart option in Gaussian 09w Message-Id: <-51927-151217190726-21215-QkydiDkdwd0P1TOfSW8Q2w(a)server.ccl.net> X-Original-From: "Vitaly V. Chaban" Content-Type: multipart/alternative; boundary=001a11443066522220052720ec33 Date: Thu, 17 Dec 2015 22:06:41 -0200 MIME-Version: 1.0 Sent to CCL by: "Vitaly V. Chaban" [vvchaban . gmail.com] --001a11443066522220052720ec33 Content-Type: text/plain; charset=UTF-8 #b3lyp/6-31g(d) opt=(qst3 calcfc, RESTART) On Thu, Dec 17, 2015 at 1:19 PM, Partha Sengupta anapspsmo:-:gmail.com < owner-chemistry(a)ccl.net> wrote: > Friends, I tried to complete a OPT=QST3 calculation but it failed for > break in power supply. > How can I use the restart option? > > %rwf=myrwf2b3lyp > %chk=2b3lypTrans State 15 anthra.chk > %mem=1500mb > #b3lyp/6-31g(d) opt=(qst3 calcfc) > 0 1 > molecule specification > > ..... > --Link1-- > %rwf=myrwf2b3lyp > %chk=2b3lypTrans State 15 anthra.chk > %nosave > %mem=1500mb > #restart > #b3lyp/6-31g(d) opt=(qst3 calcfc) > > 0 1 > Partha > > -- > > > *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, > Burdwan* > --001a11443066522220052720ec33 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
#b3lyp/6-31g(d) opt=3D(qst3 calcfc, RESTART)



On Thu, Dec 17, 201= 5 at 1:19 PM, Partha Sengupta anapspsmo:-:gmai= l.com <owner-chemistry(a)ccl.net> wrote:
Friends, I tried to compl= ete a OPT=3DQST3 calculation but it failed for break in power supply.
How can I use the restart option?

%rwf=3Dmyrw= f2b3lyp
%chk=3D2b3lypTrans State 15 anthra.chk
%mem=3D1500mb
#b3ly= p/6-31g(d) opt=3D(qst3 calcfc)
0 1
=C2=A0molecule specification=

.....
--Link1--
%rwf=3Dmyrwf2b3lyp
%chk=3D2b3lypTrans Sta= te 15 anthra.chk
%nosave
%mem=3D1500mb
#restart
#b3lyp/6-31g(d)= opt=3D(qst3 calcfc)

0 1
P= artha

--
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidy= alaya, Burdwan

--001a11443066522220052720ec33--